ChemSpider 2D Image | (2E)-6-Methoxy-2-(4-methoxybenzylidene)-3,4-dihydro-1(2H)-naphthalenone | C19H18O3

(2E)-6-Methoxy-2-(4-methoxybenzylidene)-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID615809

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-6-Methoxy-2-(4-methoxybenzyliden)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2E)-6-Méthoxy-2-(4-méthoxybenzylidène)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2E)-6-Methoxy-2-(4-methoxybenzylidene)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-2-[(4-methoxyphenyl)methylene]-, (2E)- [ACD/Index Name]
(2E)-6-methoxy-2-(4-methoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one
1(2H)-NAPHTHALENONE,3,4-DIHYDRO-6-METHOXY-2-[(4-METHOXYPHENYL)METHYLENE]-
3,4-DIHYDRO-6-METHOXY-2-[(4-METHOXYPHENYL)METHYLENE]-1(2H)-NAPHTHALENONE
6-methoxy-2-(4-methoxybenzylidene)-1,2,3,4-tetrahydronaphthalen-1-one
6-Methoxy-2-(4-methoxy-benzylidene)-3,4-dihydro-2H-naphthalen-1-one
6-methoxy-2-[(4-methoxyphenyl)methylene]-3,4-dihydronaphthalen-1-one

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2739/0116352 [DBID]
BIM-0048025.P001 [DBID]
NSC251640 [DBID]
ZINC00092280 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 495.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 245.9±15.1 °C
Index of Refraction: 1.619
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1076.45
ACD/KOC (pH 5.5): 5151.10
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.45
ACD/KOC (pH 7.4): 5151.10
Polar Surface Area: 36 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 248.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5634
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -7.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.1865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3423
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2992 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6062
      Log Koc:  3.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.401 (BCF = 251.9)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.625E+006  hours   (6.772E+004 days)
    Half-Life from Model Lake : 1.773E+007  hours   (7.388E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00413         1.11         1000       
   Water     7.9             900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  23.4            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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